2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 212396
• 分子式: C23H25NO5
• 平均质量: 395.4483
• 单一同位素质量: 395.17327291
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C23H25NO5/c1-14-18-9-10-20(28-4)15(2)22(18)29-23(26)19(14)13-21(25)24-12-11-16-5-7-17(27-3)8-6-16/h5-10H,11-13H2,1-4H3,(H,24,25)
• InChIKey: PLAABFCMHVTYNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164268306
• PubChem CID: 4964837

理论计算性质

• Acid pKa: 14.714868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2305782
• LogD (pH = 7.4): 3.2305782
• Log P: 3.2305782
• 摩尔折射率: 110.5082 cm^3
• 极化性: 42.511173 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds